[
  {
    "molid": "mol32753",
    "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1[O-]",
        "std_free_energy": -1.3984472751617432,
        "relative_population": 0.18604323805362755
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        "id": "0_2",
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        "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -2.668616771697998,
        "relative_population": 0.6625848372498794
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1[O-]",
        "std_free_energy": -1.1922080516815186,
        "relative_population": 0.15137192469649316
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -9.679847717285156,
        "relative_population": 0.8748066699373476
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      {
        "id": "1_3",
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        "smiles": "CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -7.73160457611084,
        "relative_population": 0.1246811616774466
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -2.1651649475097656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]